Journée Chimie Théorique et Simulation Moléculaire IdF/Nord

›9:00 (05min)

Ouverture
Peter Reinhardt / David Lauvergnat

›9:05 (20min)

The First Stage of Radiolysis of Solvated DNA by High Energy Transfer Particles, Insights from First Principles Simulations
De la Lande

› Amphithéâtre Moissan

›9:25 (20min)

On the automatic computation of global (intermolecular) potential energy surfaces for quantum dynamical simulations
Panadès

› Amphithéâtre Moissan

›9:45 (50min)

Modéliser la catalyse au cuivre : outils théoriques pour "dresser un caméléon chimique"
Gérard

› Amphithéâtre Moissan

›10:35 (25min)

Pause café

› Hall ENSCP

›11:00 (20min)

Dynamique de dissociation de l'iode moléculaire dans une nanogoutte d'hélium
Panzou

› Amphithéâtre Moissan

›11:20 (20min)

Relativistic range-separated density functional theory
Paquier

› Amphithéâtre Moissan

›11:40 (20min)

How to tackle the radiantionless phenomena with Exact Factorization
Talotta

› Amphithéâtre Moissan

›12:00 (20min)

Strengths and Weaknesses of Computed Chemical Bonding Descriptors
Gupta

› Amphithéâtre Moissan

›12:20 (1h40)

Déjeuner

› Restaurants du 5e arr

›14:00 (20min)

Modelling Transport Properties in Organic Photovoltaics: a Donor-Acceptor Dyad Test-Case
Turelli

› Amphithéâtre Moissan

›14:20 (20min)

DFT & NEGF study of electronic transport properties of Grafted Oligothiophene units in Molecular Junctions
Pitié

› Amphithéâtre Moissan

›14:40 (20min)

Using an NTO-based state-tracking formalism to follow the evolution of excited states
Juan Sanz Garcia

› Amphithéâtre Moissan

›15:00 (20min)

How to efficiently evaluate the polarization effects in Classical Molecular Dynamics ?
Celerse

› Amphithéâtre Moissan

›15:20 (20min)

Nuclear Quantum Effects in Unimolecular Dissociation
Spezia

› Amphithéâtre Moissan

›15:40 (05min)

Fin
Peter Reinhardt / David Lauvergnat

› Amphithéâtre Moissan

›15:45 (45min)

Pause café

› Hall ENSCP